4-[butoxymethyl(propoxy)phosphoryl]oxybutyl dibutyl phosphate

C20H44O8P2 — CID 169438153

IUPAC4-[butoxymethyl(propoxy)phosphoryl]oxybutyl dibutyl phosphate
SMILESCCCCOCP(=O)(OCCC)OCCCCOP(=O)(OCCCC)OCCCC
InChIInChI=1S/C20H44O8P2/c1-5-9-15-23-20-29(21,24-14-8-4)25-18-12-13-19-28-30(22,26-16-10-6-2)27-17-11-7-3/h5-20H2,1-4H3
InChIKeySWZLLSVITSTSOJ-UHFFFAOYSA-N
MW474.51 g/mol
LogP6.94
Rot. Bonds23

About 4-[butoxymethyl(propoxy)phosphoryl]oxybutyl dibutyl phosphate

4-[butoxymethyl(propoxy)phosphoryl]oxybutyl dibutyl phosphate (PubChem CID 169438153) has the molecular formula C20H44O8P2 and a molecular weight of 474.51 g/mol. Its IUPAC name is 4-[butoxymethyl(propoxy)phosphoryl]oxybutyl dibutyl phosphate.

Molecular Properties

Compound Name4-[butoxymethyl(propoxy)phosphoryl]oxybutyl dibutyl phosphate
PubChem CID169438153
Molecular FormulaC20H44O8P2
Molecular Weight474.51 g/mol
Exact Mass474.25
IUPAC Name4-[butoxymethyl(propoxy)phosphoryl]oxybutyl dibutyl phosphate
SMILESCCCCOCP(=O)(OCCC)OCCCCOP(=O)(OCCCC)OCCCC
InChIInChI=1S/C20H44O8P2/c1-5-9-15-23-20-29(21,24-14-8-4)25-18-12-13-19-28-30(22,26-16-10-6-2)27-17-11-7-3/h5-20H2,1-4H3
InChIKeySWZLLSVITSTSOJ-UHFFFAOYSA-N
XLogP6.94
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds23
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.51
LogP ≤ 56.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

dibutyl decyl phosphate
CID 19784867
butyl dihexyl phosphate
CID 22497695
diheptyl propyl phosphate
CID 22497721
terbium;tributyl phosphate
CID 90187591
tributyl phosphate;trihydrochloride
CID 173157313
europium;tributyl phosphate
CID 90187569
tris(3-pentadecoxypropyl) phosphate
CID 126525532
tris(2-butoxyethyl) phosphate
CID 6540
diheptyl hexyl phosphate
CID 175578950
dodecyl dioctyl phosphate
CID 57134013
methane;trioctyl phosphate
CID 174464331
potassium tris-decyl phosphate
CID 21118666

Frequently Asked Questions

What is the IUPAC name of 4-[butoxymethyl(propoxy)phosphoryl]oxybutyl dibutyl phosphate?
The IUPAC name of 4-[butoxymethyl(propoxy)phosphoryl]oxybutyl dibutyl phosphate (CID 169438153) is 4-[butoxymethyl(propoxy)phosphoryl]oxybutyl dibutyl phosphate.
What is the SMILES notation for 4-[butoxymethyl(propoxy)phosphoryl]oxybutyl dibutyl phosphate?
The canonical SMILES for 4-[butoxymethyl(propoxy)phosphoryl]oxybutyl dibutyl phosphate is CCCCOCP(=O)(OCCC)OCCCCOP(=O)(OCCCC)OCCCC.
What is the InChIKey of 4-[butoxymethyl(propoxy)phosphoryl]oxybutyl dibutyl phosphate?
The InChIKey is SWZLLSVITSTSOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H44O8P2/c1-5-9-15-23-20-29(21,24-14-8-4)25-18-12-13-19-28-30(22,26-16-10-6-2)27-17-11-7-3/h5-20H2,1-4H3.
What are the key properties of 4-[butoxymethyl(propoxy)phosphoryl]oxybutyl dibutyl phosphate?
4-[butoxymethyl(propoxy)phosphoryl]oxybutyl dibutyl phosphate has a molecular weight of 474.51 g/mol, XLogP of 6.94, 23 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[butoxymethyl(propoxy)phosphoryl]oxybutyl dibutyl phosphate is sourced from PubChem (CID 169438153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).